Molecule

ID:16473

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c16-11(17)6-3-7-13-12-9-4-1-2-5-10(9)14-8-15-12/h1-2,4-5,8H,3,6-7H2,(H,16,17)(H,13,14,15)
InChIKey
FHHCHTZOXDMJJY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCNc1ncnc2c1cccc2
Isomeric Smiles
c12c(ncnc1NCCCC(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
4.0055227
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.025279986
LogD (pH = 7.4)
-1.5761269
Log P
0.3707941
Molar Refractivity
64.8468
Polarizability
25.058136
Polar Surface Area
75.11
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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